Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)
| Autor: | Bendegúz Nyári, András Lászlóffy, László Szunyogh, Gábor Csire, Kyungwha Park, Balázs Ujfalussy |
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| Přispěvatelé: | Ministry of Innovation and Technology (Hungary), Ministerio de Economía y Competitividad (España), European Commission, Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya |
| Rok vydání: | 2021 |
| Předmět: |
Korringa-Kohn-Rostoker method
Superconductivity Magnetic order Condensed Matter - Superconductivity FOS: Physical sciences Bogoliubov-de Gennes equations 02 engineering and technology Local density of states 021001 nanoscience & nanotechnology 01 natural sciences Superconducting gap Superconductivity (cond-mat.supr-con) Surfaces First-principles calculations 0103 physical sciences Impurities in superconductors Adsorption Spin-orbit coupling 010306 general physics 0210 nano-technology |
| Zdroj: | Phys. Rev. B Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 2469-9950 |
| DOI: | 10.1103/physrevb.104.235426 |
| Popis: | We present a fully relativistic first-principles-based theoretical approach for the calculation of the spectral properties of magnetic impurities on the surface of a superconducting substrate, providing a material specific framework for the investigation of the Yu-Shiba-Rusinov (YSR) states. By using a suitable orbital decomposition of the local densities of states we discuss in great detail the formation of the YSR states for an Mn adatom and for two kinds of Mn dimers placed on the Nb(110) surface and compare our results to recent experimental findings. In the case of the adatom we find that the spin-orbit coupling slightly shifts some of the YSR peaks and also the local spin polarization on the Nb atoms has marginal effects on their positions. Moreover, by scaling the exchange field on the Mn site we could explain the lack of the dx2−y2-like YSR state in the spectrum. While our results for a close packed ferromagnetic dimer are in satisfactory agreement with the experimentally observed splitting of the YSR states, in the case of an antiferromagnetic dimer we find that the spin-orbit coupling is not sufficiently large to explain the splitting of the YSR states seen in the experiment. Changing the relative orientation of the magnetic moments in this dimer induces splitting of the YSR states and also shifts their energy, leading even to the formation of a zero bias peak in the case of the deepest YSR state. Among the authors B.N., A.L., L.S., and B.U. are grateful for the financial support by the Ministry for Innovation and Technology and the National Research, Development and Innovation Office under Project No. K131938 and within the Quantum Information National Laboratory of Hungary. B.N. is also grateful for the support of ÚNKP-20-3-II-BME-249 New National Excellence Program of the Ministry for Innovation and Technology of Hungary. G.C. gratefully acknowledges support from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 754510. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43), and Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Program). The work was also supported by the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). |
| Databáze: | OpenAIRE |
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